Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method

Mostrar otras versiones (1)

We present a method using many-body potentials and lattice statics and quasiharmonic lattice dynamics for the calculation of the free energy of periodic crystals and its analytic derivatives with respect to all external and internal degrees of freedom. Derivatives are calculated by means of first-or...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autor principal: Isoardi, E.P
Otros Autores: Allan, N.L, Barrera, G.D
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2004
Acceso en línea:Registro en Scopus
DOI
Handle
Registro en la Biblioteca Digital
Aporte de:Registro referencial: Solicitar el recurso aquí
Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
LEADER 06110caa a22007937a 4500
001 PAPER-16708
003 AR-BaUEN
005 20230518204744.0
008 190411s2004 xx ||||fo|||| 00| 0 eng|d
024 7 |2 scopus  |a 2-s2.0-1442337066 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
100 1 |a Isoardi, E.P. 
245 1 0 |a Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method 
260 |c 2004 
506 |2 openaire  |e Política editorial 
504 |a Wallace, D.C., (1972) Thermodynamics of Crystals, , Wiley, New York 
504 |a Watson, G.W., Tschaufeser, P., Wall, A., Jackson, R.A., Parker, S.C., (1997) Computer Modelling in Inorganic Crystallography, , edited by C.R.A. Catlow (Academic Press, San Diego 
504 |a Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1997) Phys. Rev. B, 56, p. 14380 
504 |a Taylor, M.B., Allan, N.L., Bruno, J.A.O., Barrera, G.D., (1999) Phys. Rev. B, 59, p. 353 
504 |a Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C., (1998) Comput. Phys. Commun, 109, p. 135 
504 |a Taylor, M.B., Sims, C.E., Barrera, G.D., Allan, N.L., Mackrodt, W.C., (1999) Phys. Rev. B, 59, p. 6742 
504 |a Daw, M., Baskes, M., (1984) Phys. Rev. B, 29, p. 6443 
504 |a Foiles, S., Adams, J., (1989) Phys. Rev. B, 40, p. 5909 
504 |a Foiles, S., (1994) Phys. Rev. B, 49, p. 14930 
504 |a Allan, N.L., Barron, T.H.K., Bruno, J.A.O., (1996) J. Chem. Phys, 105, p. 8300 
504 |a Najafabadi, R., Srolovitz, D.J., (1995) Phys. Rev. B, 52, p. 9229 
504 |a Sutton, A.P., (1992) Philos. Trans. R. Soc. London, Ser. A, 341, p. 233 
504 |a Barrera, G.D., De Tendler, R.H., (1997) Comput. Phys. Commun, 105, p. 159 
504 |a Baskes, M.I., (1992) Phys. Rev. B, 46, p. 2727 
504 |a Baskes, M.I., Johnson, R.A., (1994) Modell. Simul. Mater. Sci. Eng, 2, p. 147 
504 |a Purton, J.A., Blundy, J.D., Taylor, M.B., Barrera, G.D., Allan, N.L., (1998) Chem. Commun, p. 627. , (Cambridge) 
504 |a Allan, N.L., Barrera, G.D., Fracchia, R.M., Lavrentiev, M., Taylor, M.B., Todorov, I.T., Purton, J.A., (2001) Phys. Rev. B, 63, p. 94203 
504 |a Born, M., Huang, K., (1954) Dynamical Theory of Crystal Lattices, the International Series of Monographs on Physics, , Clarendon Press, Oxford 
504 |a Nye, J.F., (1985) Physical Properties of Crystals, , 2nd ed. (Clarendon, Oxford 
504 |a Bruno, J.A.O., Allan, N.L., Barron, T.H.K., (2000) J. Phys.: Condens. Matter, 12, p. 549 
504 |a Harley, P.J., (1986) In Numerical Algorithms, Edited by J.L. Mohamed and J.E. Walsh, p. 239. , Clarendon Press, Oxford 
504 |a Press, W.H., Teukolsky, S.A., Vetterling, W.T., Flannery, B.P., (1992) Numerical Recipes in Fortran, p. 420. , 2nd ed. (Cambridge University Press, Cambridge 
504 |a Liedfried, G., Ludwing, W., (1965) Solid State Phys, 12, p. 275 
504 |a Massalski, T.B., (1986) Binary Alloy Phase Diagrams, , American Society for Metals, Metals Park, Ohio 
504 |a Shield, J.E., Williams, R.K., (1987) Scr. Metall. Mater, 21, p. 1475 
504 |a Jacob, K.T., Priya, S., Waseda, Y., (1998) J. Phase Equilib, 19, p. 340 
504 |a Marquez, F.M., Cienfuegos, C., Pongsai, B.K., Lavrentiev, M., Allan, N.L., Purton, J.A., Barrera, G.D., (2003) Modell. Simul. Mater. Sci. Eng, 11, p. 115 
520 3 |a We present a method using many-body potentials and lattice statics and quasiharmonic lattice dynamics for the calculation of the free energy of periodic crystals and its analytic derivatives with respect to all external and internal degrees of freedom. Derivatives are calculated by means of first-order perturbation theory and detailed expressions for the lattice sums required are presented. No approximations regarding the coupling of vibrations of different atoms are made. The approach is illustrated using the embedded atom method. As an example we calculate the temperature variation of the entropy and free energy of mixing of disordered RhPd by using configurational lattice dynamics, in which the free energies of a number of configurations is determined directly by means of fully dynamic structural minimizations. The method is particularly useful for quantities such as the vibrational contributions to the entropy of mixing. © 2004 The American Physical Society.  |l eng 
593 |a Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón 2, Ciudad Universitaria, Buenos Aires, 1428, Argentina 
593 |a School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom 
593 |a Departamento de Química, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, Comodoro Rivadavia, 9000, Argentina 
690 1 0 |a ARTICLE 
690 1 0 |a ATOM 
690 1 0 |a CALCULATION 
690 1 0 |a CRYSTAL 
690 1 0 |a CRYSTAL STRUCTURE 
690 1 0 |a DYNAMICS 
690 1 0 |a ENERGY 
690 1 0 |a ENTROPY 
690 1 0 |a MOLECULAR INTERACTION 
690 1 0 |a TEMPERATURE 
690 1 0 |a THEORY 
690 1 0 |a VIBRATION 
700 1 |a Allan, N.L. 
700 1 |a Barrera, G.D. 
773 0 |d 2004  |g v. 69  |k n. 2  |p Phys. Rev. B Condens. Matter Mater. Phys.  |x 10980121  |t Physical Review B - Condensed Matter and Materials Physics 
856 4 1 |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-1442337066&doi=10.1103%2fPhysRevB.69.024303&partnerID=40&md5=a4769c2ff989c6885c4b95e6e96c2b03  |y Registro en Scopus 
856 4 0 |u https://doi.org/10.1103/PhysRevB.69.024303  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_10980121_v69_n2_p_Isoardi  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v69_n2_p_Isoardi  |y Registro en la Biblioteca Digital 
961 |a paper_10980121_v69_n2_p_Isoardi  |b paper  |c PE 
962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
963 |a VARI 
999 |c 77661 

Ejemplares similares